HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 7.488 | 8.220 | 12.229 | 83.20 | 89.06 | 88.97 | - | - | Download CIF |
| MACE | P-1 (2) | 7.322 | 8.171 | 12.360 | 83.76 | 89.94 | 88.24 | -503.832 eV | 0.85% | Download CIF |
| MACE-OFF | P-1 (2) | 7.348 | 7.981 | 12.129 | 82.13 | 89.04 | 88.71 | -59307.591 kJ/mol | 1.06% | Download CIF |
| UMA Best | P-1 (2) | 7.493 | 8.227 | 12.244 | 83.21 | 89.06 | 88.97 | -502.396 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.327 | 8.152 | 12.387 | 96.16 | 90.20 | 92.60 | -503.826 eV | 2.35% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.339 | 7.954 | 12.151 | 82.06 | 88.62 | 89.33 | -59307.588 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.507 | 8.240 | 12.294 | 83.04 | 88.34 | 89.60 | -502.391 eV | 0.31% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.